2-[2-(3,25-dioxa-11,14,17,31-tetrazatetracyclo[25.3.1.04,9.019,24]hentriaconta-1(31),4,6,8,19,21,23,27,29-nonaen-14-yl)ethyliminomethyl]phenol

C34H39N5O3 — CID 136771419

About 2-[2-(3,25-dioxa-11,14,17,31-tetrazatetracyclo[25.3.1.04,9.019,24]hentriaconta-1(31),4,6,8,19,21,23,27,29-nonaen-14-yl)ethyliminomethyl]phenol

2-[2-(3,25-dioxa-11,14,17,31-tetrazatetracyclo[25.3.1.04,9.019,24]hentriaconta-1(31),4,6,8,19,21,23,27,29-nonaen-14-yl)ethyliminomethyl]phenol (PubChem CID 136771419) has the molecular formula C34H39N5O3 and a molecular weight of 565.72 g/mol. Its IUPAC name is 2-[2-(3,25-dioxa-11,14,17,31-tetrazatetracyclo[25.3.1.04,9.019,24]hentriaconta-1(31),4,6,8,19,21,23,27,29-nonaen-14-yl)ethyliminomethyl]phenol.

Molecular Properties

• Compound Name: 2-[2-(3,25-dioxa-11,14,17,31-tetrazatetracyclo[25.3.1.04,9.019,24]hentriaconta-1(31),4,6,8,19,21,23,27,29-nonaen-14-yl)ethyliminomethyl]phenol
• PubChem CID: 136771419
• Molecular Formula: C34H39N5O3
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.31
• IUPAC Name: 2-[2-(3,25-dioxa-11,14,17,31-tetrazatetracyclo[25.3.1.04,9.019,24]hentriaconta-1(31),4,6,8,19,21,23,27,29-nonaen-14-yl)ethyliminomethyl]phenol
• SMILES: Oc1ccccc1/C=N/CCN1CCNCc2ccccc2OCc2cccc(n2)COc2ccccc2CNCC1
• InChI: InChI=1S/C34H39N5O3/c40-32-13-4-1-8-27(32)22-35-16-19-39-20-17-36-23-28-9-2-5-14-33(28)41-25-30-11-7-12-31(38-30)26-42-34-15-6-3-10-29(34)24-37-18-21-39/h1-15,22,36-37,40H,16-21,23-26H2/b35-22+
• InChIKey: LOBPNYKRHFZZJC-FADJLKOXSA-N
• XLogP: 4.56
• TPSA: 91.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,25-dioxa-11,14,17,31-tetrazatetracyclo[25.3.1.04,9.019,24]hentriaconta-1(31),4,6,8,19,21,23,27,29-nonaen-14-yl)ethyliminomethyl]phenol?

The IUPAC name of 2-[2-(3,25-dioxa-11,14,17,31-tetrazatetracyclo[25.3.1.04,9.019,24]hentriaconta-1(31),4,6,8,19,21,23,27,29-nonaen-14-yl)ethyliminomethyl]phenol (CID 136771419) is 2-[2-(3,25-dioxa-11,14,17,31-tetrazatetracyclo[25.3.1.04,9.019,24]hentriaconta-1(31),4,6,8,19,21,23,27,29-nonaen-14-yl)ethyliminomethyl]phenol.

What is the SMILES notation for 2-[2-(3,25-dioxa-11,14,17,31-tetrazatetracyclo[25.3.1.04,9.019,24]hentriaconta-1(31),4,6,8,19,21,23,27,29-nonaen-14-yl)ethyliminomethyl]phenol?

The canonical SMILES for 2-[2-(3,25-dioxa-11,14,17,31-tetrazatetracyclo[25.3.1.04,9.019,24]hentriaconta-1(31),4,6,8,19,21,23,27,29-nonaen-14-yl)ethyliminomethyl]phenol is Oc1ccccc1/C=N/CCN1CCNCc2ccccc2OCc2cccc(n2)COc2ccccc2CNCC1.

What is the InChIKey of 2-[2-(3,25-dioxa-11,14,17,31-tetrazatetracyclo[25.3.1.04,9.019,24]hentriaconta-1(31),4,6,8,19,21,23,27,29-nonaen-14-yl)ethyliminomethyl]phenol?

The InChIKey is LOBPNYKRHFZZJC-FADJLKOXSA-N. The full InChI is InChI=1S/C34H39N5O3/c40-32-13-4-1-8-27(32)22-35-16-19-39-20-17-36-23-28-9-2-5-14-33(28)41-25-30-11-7-12-31(38-30)26-42-34-15-6-3-10-29(34)24-37-18-21-39/h1-15,22,36-37,40H,16-21,23-26H2/b35-22+.

What are the key properties of 2-[2-(3,25-dioxa-11,14,17,31-tetrazatetracyclo[25.3.1.04,9.019,24]hentriaconta-1(31),4,6,8,19,21,23,27,29-nonaen-14-yl)ethyliminomethyl]phenol?

2-[2-(3,25-dioxa-11,14,17,31-tetrazatetracyclo[25.3.1.04,9.019,24]hentriaconta-1(31),4,6,8,19,21,23,27,29-nonaen-14-yl)ethyliminomethyl]phenol has a molecular weight of 565.72 g/mol, XLogP of 4.56, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,25-dioxa-11,14,17,31-tetrazatetracyclo[25.3.1.04,9.019,24]hentriaconta-1(31),4,6,8,19,21,23,27,29-nonaen-14-yl)ethyliminomethyl]phenol is sourced from PubChem (CID 136771419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).